Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d21:1/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-heneicosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-heneicosasphing-4E-enine
  • Cer(d21:1/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040064
Formula
C70H133NO5
Exact Mass
Calculate m/z
1068.018374
Sum Composition
ACer 70:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
OTFJKTNCMVYICX-CCFSJQEESA-N
InChi (Click to copy)
InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-19-35-38-42-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-43-39-36-32-30-28-26-24-22-20-21-23-25-27-29-31-33-37-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-44-40-34-18-16-14-12-10-8-6-4-2/h12,14,18,34,58,62,67-68,72-73H,3-11,13,15-17,19-33,35-57,59-61,63-66H2,1-2H3,(H,71,74)/b14-12-,34-18-,62-58+/t67-,68+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120847

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1261.31
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.06
Molar Refractivity 335.31

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020